(2S)-N-[(1S)-1-[4-cyano-2-[4-(trifluoromethyl)phenyl]-1H-imidazol-5-yl]-7-oxo-nonyl]-6-methyl-6-azaspiro[2.5]octane-2-carboxamide

ID: ALA4797893

PubChem CID: 162675870

Max Phase: Preclinical

Molecular Formula: C29H36F3N5O2

Molecular Weight: 543.63

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CCC(=O)CCCCC[C@H](NC(=O)[C@H]1CC12CCN(C)CC2)c1[nH]c(-c2ccc(C(F)(F)F)cc2)nc1C#N

Standard InChI:  InChI=1S/C29H36F3N5O2/c1-3-21(38)7-5-4-6-8-23(35-27(39)22-17-28(22)13-15-37(2)16-14-28)25-24(18-33)34-26(36-25)19-9-11-20(12-10-19)29(30,31)32/h9-12,22-23H,3-8,13-17H2,1-2H3,(H,34,36)(H,35,39)/t22-,23+/m1/s1

Standard InChI Key:  QSAPXBCUKYHAFP-PKTZIBPZSA-N

Molfile:  

 
     RDKit          2D

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   11.8449   -2.4037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7023   -3.8202    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  4  5  1  0
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 23 24  1  0
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 19 29  1  0
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  1 32  1  0
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  4 33  1  0
 34 35  3  0
 16 34  1  0
  8 36  1  0
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 36 38  1  0
 36 39  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4797893

   ---

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 543.63

Molecular Weight (Monoisotopic): 543.2821

AlogP: 5.79

#Rotatable Bonds: 11

Polar Surface Area: 101.88

Molecular Species: BASE

HBA: 5

HBD: 2

#RO5 Violations: 2

HBA (Lipinski): 7

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 9.99

CX Basic pKa: 8.83

CX LogP: 4.63

CX LogD: 3.43

Aromatic Rings: 2

Heavy Atoms: 39

QED Weighted: 0.35

Np Likeness Score: -0.43

References

1. Clausen DJ,Liu J,Yu W,Duffy JL,Chung CC,Myers RW,Klein DJ,Fells J,Holloway K,Wu J,Wu G,Howell BJ,Barnard RJO,Kozlowski J.  (2020)  Development of a selective HDAC inhibitor aimed at reactivating the HIV latent reservoir.,  30  (17.0): [PMID:32738976] [10.1016/j.bmcl.2020.127367]

Source

Source(1):

• Scientific Literature